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fixed mo_coef_complex_kpts

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This commit is contained in:
Anthony Scemama 2020-04-06 00:03:59 +02:00 committed by Kevin Gasperich
parent 13995ab02b
commit f011ca845e
5 changed files with 46 additions and 27 deletions
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2
config/ifort_avx.cfg
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
#
[OPT]
FC : -traceback
FCFLAGS : -xAVX -O2 -ip -ftz -g
FCFLAGS : -mavx -O2 -ip -ftz -g
# Profiling flags
#################

3
src/cipsi/pt2_stoch_routines.irp.f
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@ -123,6 +123,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
integer, intent(in) :: N_in
! integer, intent(inout) :: N_in
double precision, intent(in) :: relative_error, E(N_states)
double precision, intent(out) :: pt2(N_states),error(N_states)
double precision, intent(out) :: variance(N_states),norm(N_states)
@ -152,7 +153,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
PROVIDE psi_occ_pattern_hii det_to_occ_pattern
endif
if (N_det <= max(4,N_states)) then
if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
pt2=0.d0
variance=0.d0
norm=0.d0

11
src/cipsi/run_selection_slave.irp.f
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@ -104,6 +104,17 @@ subroutine run_selection_slave(thread,iproc,energy)
ctask = ctask + 1
end do
if(ctask > 0) then
call sort_selection_buffer(buf)
! call merge_selection_buffers(buf,buf2)
call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
! buf%mini = buf2%mini
pt2(:) = 0d0
variance(:) = 0d0
norm(:) = 0d0
buf%cur = 0
end if
ctask = 0
integer, external :: disconnect_from_taskserver
if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then

8
src/cipsi/selection.irp.f
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@ -52,7 +52,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
rpt2(k) = pt2(k)/(1.d0 + norm(k))
enddo
avg = sum(rpt2(1:N_st)) / dble(N_st)
avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
do k=1,N_st
element = exp(dt*(rpt2(k)/avg -1.d0))
element = min(1.5d0 , element)
@ -61,7 +61,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
pt2_match_weight(k) = product(memo_pt2(k,:))
enddo
avg = sum(variance(1:N_st)) / dble(N_st)
avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
do k=1,N_st
element = exp(dt*(variance(k)/avg -1.d0))
element = min(1.5d0 , element)
@ -356,7 +356,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
i = psi_bilinear_matrix_rows(l_a)
if (nt + exc_degree(i) <= 4) then ! don't keep anything more than 4-fold total exc
idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then
if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
indices(k) = idx
k=k+1
endif
@ -397,7 +397,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
idx = psi_det_sorted_order( &
psi_bilinear_matrix_order( &
psi_bilinear_matrix_transp_order(l_a)))
if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then
if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
indices(k) = idx
k=k+1
endif

13
src/mo_basis/mos_cplx.irp.f
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@ -81,12 +81,19 @@ BEGIN_PROVIDER [ complex*16, mo_coef_complex_kpts, (ao_num_per_kpt, mo_num_per_k
integer :: i,j,k, mo_shft, ao_shft
mo_coef_complex_kpts = (0.d0,0.d0)
! do k=1,kpt_num
! mo_shft = (k-1)*mo_num_per_kpt
! ao_shft = (k-1)*ao_num_per_kpt
! do i=1,mo_num_per_kpt
! do j=1,ao_num_per_kpt
! mo_coef_complex_kpts(j,i,k) = mo_coef_complex(j+ao_shft,i+mo_shft)
! enddo
! enddo
! enddo
do k=1,kpt_num
mo_shft = (k-1)*mo_num_per_kpt
ao_shft = (k-1)*ao_num_per_kpt
do i=1,mo_num_per_kpt
do j=1,ao_num_per_kpt
mo_coef_complex_kpts(j,i,k) = mo_coef_complex(j+ao_shft,i+mo_shft)
mo_coef_complex_kpts(j,i,k) = mo_coef_kpts(j,i,k)
enddo
enddo
enddo